# | Line 157 | Line 157 | void Symplectic::integrate( void ){ | |
---|---|---|
157 | ||
158 | // initialize the forces the before the first step | |
159 | ||
160 | < | myFF->doForces(1); |
160 | > | myFF->doForces(1,0); |
161 | ||
162 | if( entry_plug->setTemp ){ | |
163 | ||
# | Line 285 | Line 285 | void Symplectic::integrate( void ){ | |
285 | ||
286 | // calculate the forces | |
287 | ||
288 | < | myFF->doForces(calcPot); |
288 | > | myFF->doForces(calcPot, 0); |
289 | ||
290 | // move b | |
291 | ||
# | Line 455 | Line 455 | void Symplectic::integrate( void ){ | |
455 | ||
456 | // calculate the forces | |
457 | ||
458 | < | myFF->doForces(calcPot); |
458 | > | myFF->doForces(calcPot,0); |
459 | ||
460 | for( i=0; i< nAtoms; i++ ){ | |
461 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |